methyl N-but-3-enyl-N-dodecylcarbamate

C18H35NO2 — CID 134924040

IUPACmethyl N-but-3-enyl-N-dodecylcarbamate
SMILESC=CCCN(CCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C18H35NO2/c1-4-6-8-9-10-11-12-13-14-15-17-19(16-7-5-2)18(20)21-3/h5H,2,4,6-17H2,1,3H3
InChIKeyJWVRHSKLWBXCIF-UHFFFAOYSA-N
MW297.48 g/mol
LogP5.55
Rot. Bonds14

About methyl N-but-3-enyl-N-dodecylcarbamate

methyl N-but-3-enyl-N-dodecylcarbamate (PubChem CID 134924040) has the molecular formula C18H35NO2 and a molecular weight of 297.48 g/mol. Its IUPAC name is methyl N-but-3-enyl-N-dodecylcarbamate.

Molecular Properties

Compound Namemethyl N-but-3-enyl-N-dodecylcarbamate
PubChem CID134924040
Molecular FormulaC18H35NO2
Molecular Weight297.48 g/mol
Exact Mass297.27
IUPAC Namemethyl N-but-3-enyl-N-dodecylcarbamate
SMILESC=CCCN(CCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C18H35NO2/c1-4-6-8-9-10-11-12-13-14-15-17-19(16-7-5-2)18(20)21-3/h5H,2,4,6-17H2,1,3H3
InChIKeyJWVRHSKLWBXCIF-UHFFFAOYSA-N
XLogP5.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.48
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl 2,6-bis(prop-2-enyl)piperidine-1-carboxylate
CID 85420103
prop-2-enyl N,N-dioctylcarbamate
CID 85976520
Ethoxycarbonyl-hexadecyl-octadec-9-enyl-octadecylazanium
CID 54043836
Ethoxycarbonyl-octadec-9-enyl-dioctadecylazanium
CID 54343130
ethyl N,N-bis(octadec-9-enyl)carbamate
CID 57048843
ethoxycarbonyl-[(Z)-octadec-9-enyl]-dioctadecylazanium
CID 87744758
ethyl N,N-bis[(Z)-octadec-9-enyl]carbamate
CID 88178051
ethoxycarbonyl-hexadecyl-[(Z)-octadec-9-enyl]-octadecylazanium
CID 88392704
Dec-9-enyl(ethyl)carbamic acid
CID 89684583
[(9Z,12Z)-octadeca-9,12-dienyl]-octylcarbamic acid
CID 118057935
Decyl(octadec-9-enyl)carbamic acid
CID 123969443
dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]carbamic acid
CID 141393683

Frequently Asked Questions

What is the IUPAC name of methyl N-but-3-enyl-N-dodecylcarbamate?
The IUPAC name of methyl N-but-3-enyl-N-dodecylcarbamate (CID 134924040) is methyl N-but-3-enyl-N-dodecylcarbamate.
What is the SMILES notation for methyl N-but-3-enyl-N-dodecylcarbamate?
The canonical SMILES for methyl N-but-3-enyl-N-dodecylcarbamate is C=CCCN(CCCCCCCCCCCC)C(=O)OC.
What is the InChIKey of methyl N-but-3-enyl-N-dodecylcarbamate?
The InChIKey is JWVRHSKLWBXCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO2/c1-4-6-8-9-10-11-12-13-14-15-17-19(16-7-5-2)18(20)21-3/h5H,2,4,6-17H2,1,3H3.
What are the key properties of methyl N-but-3-enyl-N-dodecylcarbamate?
methyl N-but-3-enyl-N-dodecylcarbamate has a molecular weight of 297.48 g/mol, XLogP of 5.55, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-but-3-enyl-N-dodecylcarbamate is sourced from PubChem (CID 134924040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).